1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea

C20H20N4O4S — CID 90529905

IUPAC1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)c1cc3ccccc3oc1=O)CC2
InChIInChI=1S/C20H20N4O4S/c1-11(2)21-19(27)23-20-22-14-7-8-24(10-16(14)29-20)17(25)13-9-12-5-3-4-6-15(12)28-18(13)26/h3-6,9,11H,7-8,10H2,1-2H3,(H2,21,22,23,27)
InChIKeyKJSROKYRVXBDCE-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.98
Rot. Bonds3

About 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea

1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea (PubChem CID 90529905) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
PubChem CID90529905
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)c1cc3ccccc3oc1=O)CC2
InChIInChI=1S/C20H20N4O4S/c1-11(2)21-19(27)23-20-22-14-7-8-24(10-16(14)29-20)17(25)13-9-12-5-3-4-6-15(12)28-18(13)26/h3-6,9,11H,7-8,10H2,1-2H3,(H2,21,22,23,27)
InChIKeyKJSROKYRVXBDCE-UHFFFAOYSA-N
XLogP2.98
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527476
1-[5-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 90529942
1-[5-(4-cyanobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 90529958
1-cyclopentyl-3-[5-(8-methoxy-2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529455
1-propan-2-yl-3-[5-[3-(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529853
1-[1-(1-benzofuran-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824641
1-[5-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 90529729
1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529727
1-propan-2-yl-3-[5-(3,4,5-triethoxybenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529826
1-[5-(3-phenylsulfanylpropanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 71788164
2-(propan-2-ylcarbamoylamino)-N-(thiophen-2-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 71788167
N-propan-2-yl-2-[[5-(pyridine-4-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]benzamide
CID 58441195

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea (CID 90529905) is 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)c1cc3ccccc3oc1=O)CC2.
What is the InChIKey of 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea?
The InChIKey is KJSROKYRVXBDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-11(2)21-19(27)23-20-22-14-7-8-24(10-16(14)29-20)17(25)13-9-12-5-3-4-6-15(12)28-18(13)26/h3-6,9,11H,7-8,10H2,1-2H3,(H2,21,22,23,27).
What are the key properties of 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea?
1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea has a molecular weight of 412.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-oxochromene-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea is sourced from PubChem (CID 90529905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).